ANI-1

Cite this dataset Smith, J. S., Zubatyuk, R., Nebgen, B., Lubbers, N., Barros, K., Roitberg, A. E., Isayev, O., and Tretiak, S. ANI-1x. ColabFit, 2023. https://doi.org/10.60732/dd0270c8 This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange: https:/

Papers using ANI-1 (5)

Efficient Transition State Searches by Freezing String Method with Graph Neural Network Potentials2025 · 3 citesHow Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets2025 · 1 citesFrom Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction2023 · 22 citesGraph Neural Network Interatomic Potential Ensembles with Calibrated Aleatoric and Epistemic Uncertainty on Energy and Forces2023 · 12 citesTransfer learning for chemically accurate interatomic neural network potentials2022